added uv-theory

feos-org · g-bauer · May 10, 2022 · Mar 21, 2022 · Mar 22, 2022 · Mar 22, 2022
commit 7fe2b92d559cea201ed60934404540ee98ee16b7
diff --git a/Cargo.lock b/Cargo.lock
diff --git a/Cargo.toml b/Cargo.toml
@@ -21,8 +21,9 @@ feos-core = "0.2"
 feos-dft = "0.2"
 feos-pcsaft = { version = "0.2", features = ["python"] }
 feos-gc-pcsaft = { version = "0.1", features = ["python"] }
-feos-pets = { git = "https://github.com/feos-org/feos-pets", features = ["python"] }
-feos-estimator = { path = "../feos-estimator", features = ["python"] }
+feos-pets = { version = "0.1", features = ["python"] }
+feos-uvtheory = { git = "https://github.com/feos-org/feos-uvtheory", features = ["python"], tag = "v0.1.0" }
+feos-estimator = { git = "https://github.com/feos-org/feos-estimator", features = ["python"], tag = "v0.1.0" }
 numpy = "0.16"
 ndarray = { version = "0.15", features=["approx"] }
 petgraph = "0.6"

diff --git a/examples/uvtheory.ipynb b/examples/uvtheory.ipynb
diff --git a/src/eos.rs b/src/eos.rs
@@ -8,6 +8,8 @@ use feos_pcsaft::python::PyPcSaftParameters;
 use feos_pcsaft::{PcSaft, PcSaftOptions};
 use feos_pets::python::PyPetsParameters;
 use feos_pets::{Pets, PetsOptions};
+use feos_uvtheory::python::PyUVParameters;
+use feos_uvtheory::{Perturbation, UVTheory, UVTheoryOptions};
 use ndarray::Array1;
 use numpy::convert::ToPyArray;
 use numpy::{PyArray1, PyArray2};
@@ -24,6 +26,7 @@ pub enum EosVariant {
     PengRobinson(PengRobinson),
     Python(PyEoSObj),
     Pets(Pets),
+    UVTheory(UVTheory),
 }
 
 impl EquationOfState for EosVariant {
@@ -34,6 +37,7 @@ impl EquationOfState for EosVariant {
             EosVariant::PengRobinson(eos) => eos.components(),
             EosVariant::Python(eos) => eos.components(),
             EosVariant::Pets(eos) => eos.components(),
+            EosVariant::UVTheory(eos) => eos.components(),
         }
     }
 
@@ -44,6 +48,7 @@ impl EquationOfState for EosVariant {
             EosVariant::PengRobinson(eos) => eos.compute_max_density(moles),
             EosVariant::Python(eos) => eos.compute_max_density(moles),
             EosVariant::Pets(eos) => eos.compute_max_density(moles),
+            EosVariant::UVTheory(eos) => eos.compute_max_density(moles),
         }
     }
 
@@ -54,6 +59,7 @@ impl EquationOfState for EosVariant {
             EosVariant::PengRobinson(eos) => Self::PengRobinson(eos.subset(component_list)),
             EosVariant::Python(eos) => Self::Python(eos.subset(component_list)),
             EosVariant::Pets(eos) => Self::Pets(eos.subset(component_list)),
+            EosVariant::UVTheory(eos) => Self::UVTheory(eos.subset(component_list)),
         }
     }
 
@@ -64,6 +70,7 @@ impl EquationOfState for EosVariant {
             EosVariant::PengRobinson(eos) => eos.residual(),
             EosVariant::Python(eos) => eos.residual(),
             EosVariant::Pets(eos) => eos.residual(),
+            EosVariant::UVTheory(eos) => eos.residual(),
         }
     }
 }
@@ -76,6 +83,7 @@ impl MolarWeight<SIUnit> for EosVariant {
             EosVariant::PengRobinson(eos) => eos.molar_weight(),
             EosVariant::Python(eos) => eos.molar_weight(),
             EosVariant::Pets(eos) => eos.molar_weight(),
+            _ => unimplemented!(),
         }
     }
 }
@@ -299,6 +307,35 @@ impl PyEosVariant {
             options,
         ))))
     }
+
+    /// UV-Theory equation of state.
+    ///
+    /// Parameters
+    /// ----------
+    /// parameters : PetsParameters
+    ///     The parameters of the PeTS equation of state to use.
+    /// max_eta : float, optional
+    ///     Maximum packing fraction. Defaults to 0.5.
+    /// perturbation : Perturbation, optional
+    ///
+    /// Returns
+    /// -------
+    /// EquationOfState
+    ///     The UV-Theory equation of state that can be used to compute thermodynamic
+    ///     states.
+    #[args(max_eta = "0.5", perturbation = "Perturbation::WeeksChandlerAndersen")]
+    #[staticmethod]
+    #[pyo3(text_signature = "(parameters, max_eta, perturbation)")]
+    fn uvtheory(parameters: PyUVParameters, max_eta: f64, perturbation: Perturbation) -> Self {
+        let options = UVTheoryOptions {
+            max_eta,
+            perturbation,
+        };
+        Self(Rc::new(EosVariant::UVTheory(UVTheory::with_options(
+            parameters.0,
+            options,
+        ))))
+    }
 }
 
 impl_equation_of_state!(PyEosVariant);

diff --git a/src/lib.rs b/src/lib.rs
@@ -15,6 +15,8 @@ mod gc_pcsaft;
 use gc_pcsaft::__PYO3_PYMODULE_DEF_GC_PCSAFT;
 mod pets;
 use pets::__PYO3_PYMODULE_DEF_PETS;
+mod uvtheory;
+use uvtheory::__PYO3_PYMODULE_DEF_UVTHEORY;
 mod estimator;
 use estimator::__PYO3_PYMODULE_DEF_ESTIMATOR;
 
@@ -27,6 +29,7 @@ pub fn feos(py: Python<'_>, m: &PyModule) -> PyResult<()> {
     m.add_wrapped(wrap_pymodule!(pcsaft))?;
     m.add_wrapped(wrap_pymodule!(gc_pcsaft))?;
     m.add_wrapped(wrap_pymodule!(pets))?;
+    m.add_wrapped(wrap_pymodule!(uvtheory))?;
     m.add_wrapped(wrap_pymodule!(estimator))?;
     py.run(
         "\
@@ -43,6 +46,7 @@ sys.modules['feos.cubic'] = cubic
 sys.modules['feos.pcsaft'] = pcsaft
 sys.modules['feos.gc_pcsaft'] = gc_pcsaft
 sys.modules['feos.pets'] = pets
+sys.modules['feos.uvtheory'] = uvtheory
 sys.modules['feos.estimator'] = estimator
     ",
         None,

diff --git a/src/uvtheory.rs b/src/uvtheory.rs
@@ -0,0 +1,19 @@
+use feos_core::python::parameter::*;
+use feos_uvtheory::{
+    python::{PyPureRecord, PyUVParameters, PyUVRecord},
+    Perturbation,
+};
+use pyo3::prelude::*;
+
+#[pymodule]
+pub fn uvtheory(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
+    m.add_class::<PyIdentifier>()?;
+    m.add_class::<PyChemicalRecord>()?;
+
+    m.add_class::<Perturbation>()?;
+    m.add_class::<PyUVRecord>()?;
+    m.add_class::<PyPureRecord>()?;
+    m.add_class::<PyBinaryRecord>()?;
+    m.add_class::<PyUVParameters>()?;
+    Ok(())
+}